ethyl (Z,4E)-5-anilino-2-cyano-5-oxo-3-phenyl-4-(phenylhydrazinylidene)pent-2-enoate

C26H22N4O3 — CID 139218656

IUPACethyl (Z,4E)-5-anilino-2-cyano-5-oxo-3-phenyl-4-(phenylhydrazinylidene)pent-2-enoate
SMILESCCOC(=O)/C(C#N)=C(C(=N/Nc1ccccc1)\C(=O)Nc1ccccc1)/c1ccccc1
InChIInChI=1S/C26H22N4O3/c1-2-33-26(32)22(18-27)23(19-12-6-3-7-13-19)24(30-29-21-16-10-5-11-17-21)25(31)28-20-14-8-4-9-15-20/h3-17,29H,2H2,1H3,(H,28,31)/b23-22-,30-24+
InChIKeyATIKCCDRZPJFNK-HLBSKAIPSA-N
MW438.49 g/mol
LogP4.63
Rot. Bonds8

About ethyl (Z,4E)-5-anilino-2-cyano-5-oxo-3-phenyl-4-(phenylhydrazinylidene)pent-2-enoate

ethyl (Z,4E)-5-anilino-2-cyano-5-oxo-3-phenyl-4-(phenylhydrazinylidene)pent-2-enoate (PubChem CID 139218656) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is ethyl (Z,4E)-5-anilino-2-cyano-5-oxo-3-phenyl-4-(phenylhydrazinylidene)pent-2-enoate.

Molecular Properties

Compound Nameethyl (Z,4E)-5-anilino-2-cyano-5-oxo-3-phenyl-4-(phenylhydrazinylidene)pent-2-enoate
PubChem CID139218656
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Nameethyl (Z,4E)-5-anilino-2-cyano-5-oxo-3-phenyl-4-(phenylhydrazinylidene)pent-2-enoate
SMILESCCOC(=O)/C(C#N)=C(C(=N/Nc1ccccc1)\C(=O)Nc1ccccc1)/c1ccccc1
InChIInChI=1S/C26H22N4O3/c1-2-33-26(32)22(18-27)23(19-12-6-3-7-13-19)24(30-29-21-16-10-5-11-17-21)25(31)28-20-14-8-4-9-15-20/h3-17,29H,2H2,1H3,(H,28,31)/b23-22-,30-24+
InChIKeyATIKCCDRZPJFNK-HLBSKAIPSA-N
XLogP4.63
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
diethyl 2-[(2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-cyano-1-phenylethylidene]propanedioate
CID 134868912
ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate
CID 4597712
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
ethyl (E)-3-anilino-2,3-diphenylprop-2-enoate
CID 101468495
diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate
CID 6011871
ethyl 4-[(2E)-2-(2-anilino-1-bromo-2-oxoethylidene)hydrazinyl]benzoate
CID 6239554
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
CID 166593676
ethyl 2-cyano-4-hydroxy-3,4-diphenylbut-2-enoate
CID 71369946
ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate
CID 155804067
ethyl (2E)-2-(4-methylphenyl)-2-(phenylhydrazinylidene)acetate
CID 159563587

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,4E)-5-anilino-2-cyano-5-oxo-3-phenyl-4-(phenylhydrazinylidene)pent-2-enoate?
The IUPAC name of ethyl (Z,4E)-5-anilino-2-cyano-5-oxo-3-phenyl-4-(phenylhydrazinylidene)pent-2-enoate (CID 139218656) is ethyl (Z,4E)-5-anilino-2-cyano-5-oxo-3-phenyl-4-(phenylhydrazinylidene)pent-2-enoate.
What is the SMILES notation for ethyl (Z,4E)-5-anilino-2-cyano-5-oxo-3-phenyl-4-(phenylhydrazinylidene)pent-2-enoate?
The canonical SMILES for ethyl (Z,4E)-5-anilino-2-cyano-5-oxo-3-phenyl-4-(phenylhydrazinylidene)pent-2-enoate is CCOC(=O)/C(C#N)=C(C(=N/Nc1ccccc1)\C(=O)Nc1ccccc1)/c1ccccc1.
What is the InChIKey of ethyl (Z,4E)-5-anilino-2-cyano-5-oxo-3-phenyl-4-(phenylhydrazinylidene)pent-2-enoate?
The InChIKey is ATIKCCDRZPJFNK-HLBSKAIPSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-2-33-26(32)22(18-27)23(19-12-6-3-7-13-19)24(30-29-21-16-10-5-11-17-21)25(31)28-20-14-8-4-9-15-20/h3-17,29H,2H2,1H3,(H,28,31)/b23-22-,30-24+.
What are the key properties of ethyl (Z,4E)-5-anilino-2-cyano-5-oxo-3-phenyl-4-(phenylhydrazinylidene)pent-2-enoate?
ethyl (Z,4E)-5-anilino-2-cyano-5-oxo-3-phenyl-4-(phenylhydrazinylidene)pent-2-enoate has a molecular weight of 438.49 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4E)-5-anilino-2-cyano-5-oxo-3-phenyl-4-(phenylhydrazinylidene)pent-2-enoate is sourced from PubChem (CID 139218656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).